Structure Database (LMSD)

Common Name
7alpha,12alpha,(25R)26-Trihydroxycholest-4-en-3-one
Systematic Name
(25R)-7α,12α,26-trihydroxycholest-4-en-3-one
Synonyms
LM ID
LMST01010464
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Sum Composition
ST 27:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Additional pathways of sterol metabolism: Evidence from analysis of Cyp27a1-/- mouse brain and plasma.,
Biochim Biophys Acta Mol Cell Biol Lipids, 2019
Pubmed ID: 30471425

String Representations

InChiKey (Click to copy)
WOODKECARRKLJJ-MNOWUWSHSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16-,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)CC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@@H](C)CO)CC[C@@]21[H])[H]

Other Databases

PubChem CID
170583326

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 456.10
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 123.76

Admin

Created at
21st Jan 2021
Updated at
21st Jan 2021